Targeting SARS-CoV-2 Main Protease

Severe acute respiratory syndrome coronavirus 2 (SARS-COV-2), the instigator of the current COVID-19 pandemic, has a critical enzyme called main protease that cleaves the viral polyproteins to initiate the replication process. The main protease has many His and Cys residues, some of which are in or near the substrate binding site and their protonation state switches modulate the conformational dynamics and binding. iTitrate can accurately and reliably predict the protonation states of His and Cys residues, thereby assisting structure-based drug design targeting the main protease, a major drug target for stopping the pandemic.

...